1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate

C61H73F4NO9 — CID 10772421

IUPAC1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate
SMILESCOc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)Oc3c(F)c(F)cc(F)c3F)CN2C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](OC)CC[C@]5(C)[C@H]4CC[C@]23C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C61H73F4NO9/c1-37(48-23-24-49-47-22-17-41-32-45(72-6)28-30-59(41,2)50(47)29-31-60(48,49)3)12-25-53(67)66-35-46(74-54(68)26-27-55(69)75-58-56(64)51(62)34-52(63)57(58)65)33-42(66)36-73-61(38-10-8-7-9-11-38,39-13-18-43(70-4)19-14-39)40-15-20-44(71-5)21-16-40/h7-11,13-16,18-21,34,37,41-42,45-50H,12,17,22-33,35-36H2,1-6H3/t37-,41?,42+,45-,46-,47+,48-,49+,50+,59+,60-/m1/s1
InChIKeyNEMNZLQVASCTMT-AIQWSDLBSA-N
MW1040.24 g/mol
LogP12.56
Rot. Bonds18

About 1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate

1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate (PubChem CID 10772421) has the molecular formula C61H73F4NO9 and a molecular weight of 1040.24 g/mol. Its IUPAC name is 1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate
PubChem CID10772421
Molecular FormulaC61H73F4NO9
Molecular Weight1040.24 g/mol
Exact Mass1039.52
IUPAC Name1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate
SMILESCOc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)Oc3c(F)c(F)cc(F)c3F)CN2C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](OC)CC[C@]5(C)[C@H]4CC[C@]23C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C61H73F4NO9/c1-37(48-23-24-49-47-22-17-41-32-45(72-6)28-30-59(41,2)50(47)29-31-60(48,49)3)12-25-53(67)66-35-46(74-54(68)26-27-55(69)75-58-56(64)51(62)34-52(63)57(58)65)33-42(66)36-73-61(38-10-8-7-9-11-38,39-13-18-43(70-4)19-14-39)40-15-20-44(71-5)21-16-40/h7-11,13-16,18-21,34,37,41-42,45-50H,12,17,22-33,35-36H2,1-6H3/t37-,41?,42+,45-,46-,47+,48-,49+,50+,59+,60-/m1/s1
InChIKeyNEMNZLQVASCTMT-AIQWSDLBSA-N
XLogP12.56
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.24
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate with MolForge

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Related Compounds

(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10508458
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 90948775
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate
CID 140525643
methyl (4R)-4-[(3R,10S,13R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170743189
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069400
[10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 58805631
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 87559527
methyl (4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-phenylmethoxyethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141021760
4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide
CID 59243573
1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate
CID 102017394
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[4-[6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]phenyl]phenoxy]hexanoate
CID 102327710
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[4-[4-[6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]phenyl]phenoxy]octanoate
CID 102327713

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate?
The IUPAC name of 1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate (CID 10772421) is 1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate.
What is the SMILES notation for 1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate?
The canonical SMILES for 1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate is COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)Oc3c(F)c(F)cc(F)c3F)CN2C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](OC)CC[C@]5(C)[C@H]4CC[C@]23C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate?
The InChIKey is NEMNZLQVASCTMT-AIQWSDLBSA-N. The full InChI is InChI=1S/C61H73F4NO9/c1-37(48-23-24-49-47-22-17-41-32-45(72-6)28-30-59(41,2)50(47)29-31-60(48,49)3)12-25-53(67)66-35-46(74-54(68)26-27-55(69)75-58-56(64)51(62)34-52(63)57(58)65)33-42(66)36-73-61(38-10-8-7-9-11-38,39-13-18-43(70-4)19-14-39)40-15-20-44(71-5)21-16-40/h7-11,13-16,18-21,34,37,41-42,45-50H,12,17,22-33,35-36H2,1-6H3/t37-,41?,42+,45-,46-,47+,48-,49+,50+,59+,60-/m1/s1.
What are the key properties of 1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate?
1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate has a molecular weight of 1040.24 g/mol, XLogP of 12.56, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate is sourced from PubChem (CID 10772421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).